5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase编号: 793616
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)cnc1)NCCO
• Canonical SMILES: OCCNc1cc(c2cncc(c2)C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N5O2/c16-14(22)10-5-9(7-17-8-10)12-6-13(18-3-4-21)20-15-11(12)1-2-19-15/h1-2,5-8,21H,3-4H2,(H2,16,22)(H2,18,19,20)
• InChIKey: BFAMOCAJZJCLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• IUPAC传统名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• 别名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.51677
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.50809073
• LogD (pH = 7.4): -0.12897
• Log P: -0.12087569
• 摩尔折射率: 83.7975 cm^3
• 极化性: 32.29633 Å^3
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.3
• LOG S: -2.94
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5